1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;formic acid

C8H11F3N2O3 — CID 143985711

IUPAC1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;formic acid
SMILESCc1cc(OCC(F)(F)F)nn1C.O=CO
InChIInChI=1S/C7H9F3N2O.CH2O2/c1-5-3-6(11-12(5)2)13-4-7(8,9)10;2-1-3/h3H,4H2,1-2H3;1H,(H,2,3)
InChIKeyKSYSXUVITQZDIC-UHFFFAOYSA-N
MW240.18 g/mol
LogP1.37
Rot. Bonds2

About 1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;formic acid

1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;formic acid (PubChem CID 143985711) has the molecular formula C8H11F3N2O3 and a molecular weight of 240.18 g/mol. Its IUPAC name is 1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;formic acid.

Molecular Properties

Compound Name1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;formic acid
PubChem CID143985711
Molecular FormulaC8H11F3N2O3
Molecular Weight240.18 g/mol
Exact Mass240.07
IUPAC Name1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;formic acid
SMILESCc1cc(OCC(F)(F)F)nn1C.O=CO
InChIInChI=1S/C7H9F3N2O.CH2O2/c1-5-3-6(11-12(5)2)13-4-7(8,9)10;2-1-3/h3H,4H2,1-2H3;1H,(H,2,3)
InChIKeyKSYSXUVITQZDIC-UHFFFAOYSA-N
XLogP1.37
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;formic acid?
The IUPAC name of 1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;formic acid (CID 143985711) is 1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;formic acid.
What is the SMILES notation for 1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;formic acid?
The canonical SMILES for 1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;formic acid is Cc1cc(OCC(F)(F)F)nn1C.O=CO.
What is the InChIKey of 1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;formic acid?
The InChIKey is KSYSXUVITQZDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O.CH2O2/c1-5-3-6(11-12(5)2)13-4-7(8,9)10;2-1-3/h3H,4H2,1-2H3;1H,(H,2,3).
What are the key properties of 1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;formic acid?
1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;formic acid has a molecular weight of 240.18 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3-(2,2,2-trifluoroethoxy)pyrazole;formic acid is sourced from PubChem (CID 143985711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).